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3FQE
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BU of 3fqe by Molmil
Crystal structure of spleen tyrosine kinase complexed with YM193306
Descriptor: 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2009-01-07
Release date:2009-03-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes.
Chem.Biol.Drug Des., 73, 2009
3FSF
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BU of 3fsf by Molmil
P38 kinase crystal structure in complex with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
Descriptor: 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Bertrand, J, Lovejoy, B.
Deposit date:2009-01-09
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FL4
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BU of 3fl4 by Molmil
P38 kinase crystal structure in complex with RO5634
Descriptor: 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Knapp, M.
Deposit date:2008-12-18
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
3FML
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BU of 3fml by Molmil
P38 kinase crystal structure in complex with RO6224
Descriptor: 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-22
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:P38 kinase crystal structure in complex with RO6224
To be Published
3FLS
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BU of 3fls by Molmil
P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-2-((R)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
Descriptor: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-19
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FLZ
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BU of 3flz by Molmil
P38 kinase crystal structure in complex WITH 8-Methyl-6-phenoxy-2-(tetrahydro-pyran-4-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
Descriptor: 8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-19
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
4IZY
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BU of 4izy by Molmil
Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(4-Methanesulfonyl-piperidin-1-yl)-indol-1-yl]-pyrimidin-2-ylamino}-cyclohexan
Descriptor: C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
Authors:Kuglstatter, A, Shao, A.
Deposit date:2013-01-30
Release date:2013-12-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Development of indole/indazole-aminopyrimidines as inhibitors of c-Jun N-terminal kinase (JNK): optimization for JNK potency and physicochemical properties.
Bioorg.Med.Chem.Lett., 23, 2013
3E7O
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BU of 3e7o by Molmil
Crystal Structure of JNK2
Descriptor: Mitogen-activated protein kinase 9, N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2008-08-18
Release date:2008-09-09
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:The crystal structure of JNK2 reveals conformational flexibility in the MAP kinase insert and indicates its involvement in the regulation of catalytic activity.
J.Mol.Biol., 383, 2008
3FKL
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BU of 3fkl by Molmil
P38 kinase crystal structure in complex with RO9552
Descriptor: Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]benzamide
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-17
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
3FKO
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BU of 3fko by Molmil
P38 kinase crystal structure in complex with RO3668
Descriptor: 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Knapp, M.
Deposit date:2008-12-17
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
3FLW
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BU of 3flw by Molmil
P38 kinase crystal structure in complex with pamapimod
Descriptor: 6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl)propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-19
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FMJ
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BU of 3fmj by Molmil
P38 kinase crystal structure in complex with 4-(5-Methyl-3-phenyl-isoxazol-4-yl)-pyrimidin-2-ylamine
Descriptor: 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-22
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
4HVG
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BU of 4hvg by Molmil
JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-2-hydroxy-1,2-dimethyl-propyl)-amide
Descriptor: 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase JAK3
Authors:Kuglstatter, A, Shao, A.
Deposit date:2012-11-06
Release date:2013-01-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
J.Med.Chem., 56, 2013
4HVD
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BU of 4hvd by Molmil
JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1,2,2-trimethyl-propyl)-amide
Descriptor: 1-phenylurea, 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase JAK3
Authors:Kuglstatter, A, Shao, A.
Deposit date:2012-11-06
Release date:2013-01-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
J.Med.Chem., 56, 2013
4J0T
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BU of 4j0t by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-01-31
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J1E
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BU of 4j1e by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-02-01
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J0V
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BU of 4j0v by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-01-31
Release date:2013-05-01
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J1I
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BU of 4j1i by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-02-01
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J0Y
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BU of 4j0y by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-01-31
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J1C
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BU of 4j1c by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-5,5-difluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-02-01
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J17
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BU of 4j17 by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-02-01
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J0Z
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BU of 4j0z by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,5R)-2-amino-5-fluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-01-31
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J1F
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BU of 4j1f by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-02-01
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J0P
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BU of 4j0p by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-01-31
Release date:2013-12-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:beta-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease.
J.Med.Chem., 56, 2013
4J1H
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BU of 4j1h by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-02-01
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013

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數據於2024-10-16公開中

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